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NCID-ZINC05665274

 MMsINC code: MMs02485724
Type: Neutral
Formula: C25H32O8
SMILES:   O1C2(C)C(OC(=O)C)C(OC(\C=C\C=C\C=C\C=3OC(=O)C=C(OC)C=3C)C2O)
(C)C1CC
InChI:   InChI=1/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.523 g/mol  logS: -5.77202  SlogP: 3.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412888  Sterimol/B1: 2.36505  Sterimol/B2: 4.65882  Sterimol/B3: 4.69168
  Sterimol/B4: 10.6129  Sterimol/L: 21.2673 
 
 Surface and Volume Properties
  Accessible surface: 786.87  Positive charged surface: 508.925  Negative charged surface: 277.945  Volume: 442.125
  Hydrophobic surface: 602.191  Hydrophilic surface: 184.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.